3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide

C16H23N5O — CID 111824839

IUPAC3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/CCn2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C16H23N5O/c1-12-5-4-9-20(11-12)15(17)18-8-10-21-14-7-3-2-6-13(14)19-16(21)22/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,17,18)(H,19,22)
InChIKeyXFFHXHDAZZVPHP-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.38
Rot. Bonds3

About 3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide

3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide (PubChem CID 111824839) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide
PubChem CID111824839
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/CCn2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C16H23N5O/c1-12-5-4-9-20(11-12)15(17)18-8-10-21-14-7-3-2-6-13(14)19-16(21)22/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,17,18)(H,19,22)
InChIKeyXFFHXHDAZZVPHP-UHFFFAOYSA-N
XLogP1.38
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide?
The IUPAC name of 3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide (CID 111824839) is 3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide.
What is the SMILES notation for 3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide?
The canonical SMILES for 3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide is CC1CCCN(/C(N)=N/CCn2c(=O)[nH]c3ccccc32)C1.
What is the InChIKey of 3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide?
The InChIKey is XFFHXHDAZZVPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-12-5-4-9-20(11-12)15(17)18-8-10-21-14-7-3-2-6-13(14)19-16(21)22/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,17,18)(H,19,22).
What are the key properties of 3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide?
3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide has a molecular weight of 301.39 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111824839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).